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MMsINC code: MMs02811314

Type: Ionized
Formula: C₁₅H₂₄N₃O₄+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H23N3O4/c1-2-16-7-9-17(10-8-16)11-13(19)12-22-15-6-4-3-5-14(15)18(20)21/h3-6,13,19H,2,7-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.697 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.27039	SlogP: -0.4451	Reactive groups: 0

Topological Properties
Globularity: 0.032316	Sterimol/B1: 2.49216	Sterimol/B2: 3.81654	Sterimol/B3: 4.21707
Sterimol/B4: 5.27957	Sterimol/L: 18.8719

Surface and Volume Properties
Accessible surface: 584.667	Positive charged surface: 394.969	Negative charged surface: 189.698	Volume: 304.375
Hydrophobic surface: 421.68	Hydrophilic surface: 162.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02811313
PUBCHEM-ZINC01473251